(3S)-4-[(1R)-1-[5-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-6-fluoro-3-pyridinyl]ethyl]-2-tert-butyl-3-methylpiperazine-1-carboxylic acid

C37H46FN7O4 — CID 68514606

About (3S)-4-[(1R)-1-[5-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-6-fluoro-3-pyridinyl]ethyl]-2-tert-butyl-3-methylpiperazine-1-carboxylic acid

(3S)-4-[(1R)-1-[5-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-6-fluoro-3-pyridinyl]ethyl]-2-tert-butyl-3-methylpiperazine-1-carboxylic acid (PubChem CID 68514606) has the molecular formula C37H46FN7O4 and a molecular weight of 671.82 g/mol. Its IUPAC name is (3S)-4-[(1R)-1-[5-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-6-fluoro-3-pyridinyl]ethyl]-2-tert-butyl-3-methylpiperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-4-[(1R)-1-[5-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-6-fluoro-3-pyridinyl]ethyl]-2-tert-butyl-3-methylpiperazine-1-carboxylic acid
• PubChem CID: 68514606
• Molecular Formula: C37H46FN7O4
• Molecular Weight: 671.82 g/mol
• Exact Mass: 671.36
• IUPAC Name: (3S)-4-[(1R)-1-[5-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-6-fluoro-3-pyridinyl]ethyl]-2-tert-butyl-3-methylpiperazine-1-carboxylic acid
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)c2nc(C)nc(-c3cc([C@@H](C)N4CCN(C(=O)O)C(C(C)(C)C)[C@@H]4C)cnc3F)n2)cc1
• InChI: InChI=1S/C37H46FN7O4/c1-23(44-17-18-45(36(46)47)32(24(44)2)37(4,5)6)28-19-31(33(38)39-20-28)34-40-25(3)41-35(42-34)43(21-26-9-13-29(48-7)14-10-26)22-27-11-15-30(49-8)16-12-27/h9-16,19-20,23-24,32H,17-18,21-22H2,1-8H3,(H,46,47)/t23-,24+,32?/m1/s1
• InChIKey: LTTYAZMFQDBSID-TYUOGRCYSA-N
• XLogP: 6.76
• TPSA: 117.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.82
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(1R)-1-[5-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-6-fluoro-3-pyridinyl]ethyl]-2-tert-butyl-3-methylpiperazine-1-carboxylic acid?

The IUPAC name of (3S)-4-[(1R)-1-[5-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-6-fluoro-3-pyridinyl]ethyl]-2-tert-butyl-3-methylpiperazine-1-carboxylic acid (CID 68514606) is (3S)-4-[(1R)-1-[5-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-6-fluoro-3-pyridinyl]ethyl]-2-tert-butyl-3-methylpiperazine-1-carboxylic acid.

What is the SMILES notation for (3S)-4-[(1R)-1-[5-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-6-fluoro-3-pyridinyl]ethyl]-2-tert-butyl-3-methylpiperazine-1-carboxylic acid?

The canonical SMILES for (3S)-4-[(1R)-1-[5-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-6-fluoro-3-pyridinyl]ethyl]-2-tert-butyl-3-methylpiperazine-1-carboxylic acid is COc1ccc(CN(Cc2ccc(OC)cc2)c2nc(C)nc(-c3cc([C@@H](C)N4CCN(C(=O)O)C(C(C)(C)C)[C@@H]4C)cnc3F)n2)cc1.

What is the InChIKey of (3S)-4-[(1R)-1-[5-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-6-fluoro-3-pyridinyl]ethyl]-2-tert-butyl-3-methylpiperazine-1-carboxylic acid?

The InChIKey is LTTYAZMFQDBSID-TYUOGRCYSA-N. The full InChI is InChI=1S/C37H46FN7O4/c1-23(44-17-18-45(36(46)47)32(24(44)2)37(4,5)6)28-19-31(33(38)39-20-28)34-40-25(3)41-35(42-34)43(21-26-9-13-29(48-7)14-10-26)22-27-11-15-30(49-8)16-12-27/h9-16,19-20,23-24,32H,17-18,21-22H2,1-8H3,(H,46,47)/t23-,24+,32?/m1/s1.

What are the key properties of (3S)-4-[(1R)-1-[5-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-6-fluoro-3-pyridinyl]ethyl]-2-tert-butyl-3-methylpiperazine-1-carboxylic acid?

(3S)-4-[(1R)-1-[5-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-6-fluoro-3-pyridinyl]ethyl]-2-tert-butyl-3-methylpiperazine-1-carboxylic acid has a molecular weight of 671.82 g/mol, XLogP of 6.76, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[(1R)-1-[5-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-6-fluoro-3-pyridinyl]ethyl]-2-tert-butyl-3-methylpiperazine-1-carboxylic acid is sourced from PubChem (CID 68514606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).